tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate

C17H21FN2O2 — CID 58159499

IUPACtert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20-8-4-5-14-13(10-20)12-9-11(18)6-7-15(12)19-14/h6-7,9,19H,4-5,8,10H2,1-3H3
InChIKeyZCWZAVMHLYZFEH-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.99
Rot. Bonds

About tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate

tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate (PubChem CID 58159499) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate
PubChem CID58159499
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Nametert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20-8-4-5-14-13(10-20)12-9-11(18)6-7-15(12)19-14/h6-7,9,19H,4-5,8,10H2,1-3H3
InChIKeyZCWZAVMHLYZFEH-UHFFFAOYSA-N
XLogP3.99
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate (CID 58159499) is tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate?
The InChIKey is ZCWZAVMHLYZFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20-8-4-5-14-13(10-20)12-9-11(18)6-7-15(12)19-14/h6-7,9,19H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate?
tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 58159499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).